PAC study of dynamic hyperfine interactions at 111In-doped Sc2O3 semiconductor and comparison with ab initio calculations

Abstract

Time-Differential \(\upgamma\)-\(\upgamma\) Perturbed-Angular-Correlation (PAC) measurements were performed in 111In-difussed Sc2O3 polycrystals in order to characterize the electric-field-gradient tensor at 111Cd nuclei located at the two non-equivalent cation sites of the host lattice. The experimental data were compared with ab initio calculations performed using the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) method in the framework of the Density Functional Theory. The PAC experiments were carried out in air in the temperature range 10–900 K. The spectra present a strong damping below 650 K. This damping is associated with dynamic hyperfine interactions that were analyzed with the perturbation factor proposed by Baverstam et al.. A model based in the population of impurity levels that are introduced by the Cd probes (supported by FP-APW+lo results) is proposed in order to explain the origin of the observed dynamic interactions.